methyl (3S,4S)-1-tert-butyl-2-oxo-4-[(E)-prop-1-enyl]azetidine-3-carboxylate

C12H19NO3 — CID 134988208

IUPACmethyl (3S,4S)-1-tert-butyl-2-oxo-4-[(E)-prop-1-enyl]azetidine-3-carboxylate
SMILESC/C=C/[C@H]1[C@H](C(=O)OC)C(=O)N1C(C)(C)C
InChIInChI=1S/C12H19NO3/c1-6-7-8-9(11(15)16-5)10(14)13(8)12(2,3)4/h6-9H,1-5H3/b7-6+/t8-,9-/m0/s1
InChIKeyLHSSWYHSXYGVNM-YKAJXJTPSA-N
MW225.29 g/mol
LogP1.36
Rot. Bonds2

About methyl (3S,4S)-1-tert-butyl-2-oxo-4-[(E)-prop-1-enyl]azetidine-3-carboxylate

methyl (3S,4S)-1-tert-butyl-2-oxo-4-[(E)-prop-1-enyl]azetidine-3-carboxylate (PubChem CID 134988208) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl (3S,4S)-1-tert-butyl-2-oxo-4-[(E)-prop-1-enyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-1-tert-butyl-2-oxo-4-[(E)-prop-1-enyl]azetidine-3-carboxylate
PubChem CID134988208
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namemethyl (3S,4S)-1-tert-butyl-2-oxo-4-[(E)-prop-1-enyl]azetidine-3-carboxylate
SMILESC/C=C/[C@H]1[C@H](C(=O)OC)C(=O)N1C(C)(C)C
InChIInChI=1S/C12H19NO3/c1-6-7-8-9(11(15)16-5)10(14)13(8)12(2,3)4/h6-9H,1-5H3/b7-6+/t8-,9-/m0/s1
InChIKeyLHSSWYHSXYGVNM-YKAJXJTPSA-N
XLogP1.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (3S,4S)-1-tert-butyl-2-oxo-4-[(E)-prop-1-enyl]azetidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-1-tert-butyl-2-oxo-4-[(E)-prop-1-enyl]azetidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-1-tert-butyl-2-oxo-4-[(E)-prop-1-enyl]azetidine-3-carboxylate (CID 134988208) is methyl (3S,4S)-1-tert-butyl-2-oxo-4-[(E)-prop-1-enyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-1-tert-butyl-2-oxo-4-[(E)-prop-1-enyl]azetidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-1-tert-butyl-2-oxo-4-[(E)-prop-1-enyl]azetidine-3-carboxylate is C/C=C/[C@H]1[C@H](C(=O)OC)C(=O)N1C(C)(C)C.
What is the InChIKey of methyl (3S,4S)-1-tert-butyl-2-oxo-4-[(E)-prop-1-enyl]azetidine-3-carboxylate?
The InChIKey is LHSSWYHSXYGVNM-YKAJXJTPSA-N. The full InChI is InChI=1S/C12H19NO3/c1-6-7-8-9(11(15)16-5)10(14)13(8)12(2,3)4/h6-9H,1-5H3/b7-6+/t8-,9-/m0/s1.
What are the key properties of methyl (3S,4S)-1-tert-butyl-2-oxo-4-[(E)-prop-1-enyl]azetidine-3-carboxylate?
methyl (3S,4S)-1-tert-butyl-2-oxo-4-[(E)-prop-1-enyl]azetidine-3-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-1-tert-butyl-2-oxo-4-[(E)-prop-1-enyl]azetidine-3-carboxylate is sourced from PubChem (CID 134988208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).